N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide

C15H12N2O5 — CID 98259989

IUPACN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1)c1cccc(O)c1
InChIInChI=1S/C15H12N2O5/c18-8-3-1-2-7(6-8)13(19)16-17-14(20)11-9-4-5-10(22-9)12(11)15(17)21/h1-6,9-12,18H,(H,16,19)/t9-,10-,11-,12+/m1/s1
InChIKeyUBBPRYCMHMVSJU-KKOKHZNYSA-N
MW300.27 g/mol
LogP-0.02
Rot. Bonds2

About N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide

N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide (PubChem CID 98259989) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide
PubChem CID98259989
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC NameN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1)c1cccc(O)c1
InChIInChI=1S/C15H12N2O5/c18-8-3-1-2-7(6-8)13(19)16-17-14(20)11-9-4-5-10(22-9)12(11)15(17)21/h1-6,9-12,18H,(H,16,19)/t9-,10-,11-,12+/m1/s1
InChIKeyUBBPRYCMHMVSJU-KKOKHZNYSA-N
XLogP-0.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide?
The IUPAC name of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide (CID 98259989) is N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide.
What is the SMILES notation for N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide?
The canonical SMILES for N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide is O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1)c1cccc(O)c1.
What is the InChIKey of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide?
The InChIKey is UBBPRYCMHMVSJU-KKOKHZNYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-8-3-1-2-7(6-8)13(19)16-17-14(20)11-9-4-5-10(22-9)12(11)15(17)21/h1-6,9-12,18H,(H,16,19)/t9-,10-,11-,12+/m1/s1.
What are the key properties of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide?
N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide has a molecular weight of 300.27 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide is sourced from PubChem (CID 98259989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).